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Programming the Science of Crystallography

Discover methods to efficiently locate reflection data in PLATON using linear search or address arrays, optimizing memory and time usage. Learn how to enhance crystallography research with these techniques.

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Programming the Science of Crystallography

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  1. Programming the Science ofCrystallography PLATON, a Multipurpose Crystallographic Tool A.L.Spek, Utrecht University

  2. How to find the data belonging to a given reflection hkl in a linear list of reflection data Reflection data assumed in array REFL(I,J) • Option #1: linear search Memory efficient but time inefficient • Option #2: with the help of a 3-dimensional address array Addresses array requires worst case dimensioning Array element ADDR(H,K,L) contains the address I for the data in REFL(I,J) • Option #3: with the help of a linear address array No worst case dimensioning needed

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